tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate

C21H28N2O5S — CID 177077716

IUPACtert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate
SMILESCOc1ccc2cc(CN(C(=O)OC(C)(C)C)C3CCS(=O)(=O)CC3)ccc2n1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23(17-9-11-29(25,26)12-10-17)14-15-5-7-18-16(13-15)6-8-19(22-18)27-4/h5-8,13,17H,9-12,14H2,1-4H3
InChIKeyIMZXVFBWWJKLLJ-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.56
Rot. Bonds4

About tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate

tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate (PubChem CID 177077716) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate
PubChem CID177077716
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Nametert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate
SMILESCOc1ccc2cc(CN(C(=O)OC(C)(C)C)C3CCS(=O)(=O)CC3)ccc2n1
InChIInChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23(17-9-11-29(25,26)12-10-17)14-15-5-7-18-16(13-15)6-8-19(22-18)27-4/h5-8,13,17H,9-12,14H2,1-4H3
InChIKeyIMZXVFBWWJKLLJ-UHFFFAOYSA-N
XLogP3.56
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate with MolForge

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Related Compounds

N-[(2-methoxyquinolin-6-yl)methyl]-N-(oxan-4-yl)acetamide
CID 177077708
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl 3-hydroxy-3-(2-methoxyquinolin-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957302
tert-butyl N-(4-tert-butylcyclohexyl)-N-[[4-[methoxy(methyl)carbamoyl]phenyl]methyl]carbamate
CID 18768905
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899
methyl 3-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate;methyl 3-[[(2-methylpropan-2-yl)oxycarbonyl-(4-oxocyclohexyl)amino]methyl]benzoate
CID 158492061
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
2-iodopropan-2-yl 4-[[(4-hydroxycyclohexyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 122649911
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate (CID 177077716) is tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate is COc1ccc2cc(CN(C(=O)OC(C)(C)C)C3CCS(=O)(=O)CC3)ccc2n1.
What is the InChIKey of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate?
The InChIKey is IMZXVFBWWJKLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-21(2,3)28-20(24)23(17-9-11-29(25,26)12-10-17)14-15-5-7-18-16(13-15)6-8-19(22-18)27-4/h5-8,13,17H,9-12,14H2,1-4H3.
What are the key properties of tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate?
tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate has a molecular weight of 420.53 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1,1-dioxothian-4-yl)-N-[(2-methoxyquinolin-6-yl)methyl]carbamate is sourced from PubChem (CID 177077716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).